NP-MRD: Showing NP-Card for (-)-Murucoidin IV (NP0076883)

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Record Information

Version

2.0

Created at

2022-04-28 22:04:24 UTC

Updated at

2022-04-28 22:04:25 UTC

NP-MRD ID

NP0076883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Murucoidin IV

Description

(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]Hexacosan-6-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (-)-Murucoidin IV is found in Ipomoea murucoides. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]Hexacosan-6-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200042D          

 81 86  0  0  1  0            999 V2000
    4.9952    0.0638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1511   -0.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5543   -0.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3984    0.3338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6189    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3339   -0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898   -1.5565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2693   -1.8265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4252   -2.6367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8016   -3.1767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0220   -2.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8661   -2.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9575   -3.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4898   -5.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9617   -6.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220   -6.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -6.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1511   -4.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2048   -2.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3607   -3.7168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1403   -3.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2962   -4.7970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.8930   -5.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.8284   -6.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757   -5.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7639   -3.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8930   -1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7371   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3607    0.0638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2048    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866   -1.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1243   -1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7211   -1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7856   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.1440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6566    0.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    1.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0598    1.1440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2157    0.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    1.6841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5275    2.4942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7479    2.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1243    2.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7211    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    3.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  6  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  6  0  0  0
 12 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 21 24  1  6  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  6  0  0  0
 19 32  1  6  0  0  0
 11 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  1  0  0  0
 36 43  1  1  0  0  0
 35 44  1  6  0  0  0
 10 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  6  0  0  0
  3 52  1  1  0  0  0
  2 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 64 65  1  0  0  0  0
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 68 69  1  1  0  0  0
  1 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
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 65 77  1  6  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
M  END

     RDKit          3D

177182  0  0  0  0  0  0  0  0999 V2000
   -8.7701    5.0556    2.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8869    3.5753    2.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6616    2.8050    2.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4149    3.1597    2.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355    2.9471    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6816    1.5209    0.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6760    1.3919   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0406    1.5975   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0112    1.4066   -3.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5979    0.1186   -3.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6106   -1.0102   -2.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9979   -2.2963   -3.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140   -2.0891   -3.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485   -3.3853   -3.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   -3.5306   -3.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7726   -2.2430   -3.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1946   -1.3863   -4.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -2.1233   -2.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -1.6848   -1.1972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3594   -2.3326   -0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9332   -1.1143    1.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2503    5.5971   -2.6235 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5442    5.7690   -3.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8856    6.9657   -2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8123    7.4024   -3.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8632    2.5411    0.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1831    2.2659    0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    2.4920    1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4850    3.4161    2.3741 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.3106    1.0599 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6750   -1.0562    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0881   -5.3736    3.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5790   -3.1165    3.1430 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2147   -3.5215    4.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397   -2.0322    3.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1788   -0.7740    3.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.6117    0.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5008   -1.9421   -0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -2.1741   -1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292200042D          

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    8.4252   -6.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284   -6.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757   -5.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7639   -3.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8930   -1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7371   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3607    0.0638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2048    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866   -1.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447   -1.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -1.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    1.1440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6566    0.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    1.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0598    1.1440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2157    0.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    1.6841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5275    2.4942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7479    2.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1243    2.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511    3.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629    1.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    2.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    3.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    3.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  6  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  6  0  0  0
 12 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 21 24  1  6  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  6  0  0  0
 19 32  1  6  0  0  0
 11 33  1  6  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  1  0  0  0
 36 43  1  1  0  0  0
 35 44  1  6  0  0  0
 10 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  6  0  0  0
  3 52  1  1  0  0  0
  2 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  1  0  0  0
  1 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 67 73  1  6  0  0  0
 72 74  1  6  0  0  0
 71 75  1  6  0  0  0
 70 76  1  6  0  0  0
 65 77  1  6  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C56H96O25/c1-10-13-19-22-32-23-20-17-15-14-16-18-21-24-34(58)75-47-42(66)44(30(8)71-55(47)80-46-38(62)35(59)28(6)69-54(46)73-32)78-56-49(77-51(68)27(5)12-3)48(81-53-40(64)37(61)36(60)33(25-57)74-53)45(31(9)72-56)79-52-41(65)39(63)43(29(7)70-52)76-50(67)26(4)11-2/h26-33,35-49,52-57,59-66H,10-25H2,1-9H3/t26-,27-,28+,29-,30-,31-,32-,33+,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,52-,53-,54-,55-,56-/m0/s1

> <INCHI_KEY>
UGFCYMGNAMSNEL-YCRPCCGQSA-N

> <FORMULA>
C56H96O25

> <MOLECULAR_WEIGHT>
1169.359

> <EXACT_MASS>
1168.624068591

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
123.38533303525283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
5.126229414999999

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.295911498868168

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841792691993408

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479405917793

> <JCHEM_POLAR_SURFACE_AREA>
353.2700000000001

> <JCHEM_REFRACTIVITY>
277.06040000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       9.324   0.119   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.615  -1.393   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.071  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.235  -0.889   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.944   0.623   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.489   1.127   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.108   1.631   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.690  -1.393   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.981  -2.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.436  -3.409   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.727  -4.922   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.563  -5.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.108  -5.426   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.817  -3.914   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.944  -6.434   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.854  -7.442   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.690  -8.450   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.235  -7.946   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.071  -8.954   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.362 -10.467   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.817 -10.971   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.981  -9.963   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.862 -11.226   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.108 -12.483   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.197 -11.475   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.489 -12.987   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.944 -13.491   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.324 -13.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.615 -15.507   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.451 -16.516   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.869 -13.491   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.615  -8.450   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.182  -5.426   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.473  -6.938   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.928  -7.442   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.220  -8.954   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.055  -9.963   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.600  -9.458   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.309  -7.946   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.436 -10.467   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.727 -11.979   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      18.346 -11.475   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      20.675  -9.458   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      20.093  -6.434   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.600  -2.401   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.309  -0.889   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.854  -0.385   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.473   0.119   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.182   1.631   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.346   2.639   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.928  -0.385   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.362  -3.409   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.451  -2.401   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.996  -1.897   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.705  -0.385   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.832  -2.905   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.377  -2.401   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.213  -3.409   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.758  -2.905   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.467  -1.393   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.011  -0.889   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.280   0.623   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.884   1.631   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.340   1.127   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.504   2.135   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       4.959   1.631   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       6.123   2.639   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.578   2.135   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       7.869   0.623   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       8.742   3.144   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.451   4.656   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.996   5.160   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       5.832   4.152   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       6.705   6.672   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       9.615   5.664   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      10.197   2.639   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       3.213   3.648   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       4.377   4.656   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       4.086   6.168   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.631   6.672   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       2.340   8.184   0.000  0.00  0.00           C+0
CONECT    1    2    6   69                                                  
CONECT    2    1    3   53                                                  
CONECT    3    2    4   52                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   45                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28                                                            
CONECT   32   19                                                            
CONECT   33   11   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
CONECT   45   10   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52    3                                                            
CONECT   53    2   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   77                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   73                                                  
CONECT   68   67   69   70                                                  
CONECT   69   68    1                                                       
CONECT   70   68   71   76                                                  
CONECT   71   70   72   75                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72   67                                                       
CONECT   74   72                                                            
CONECT   75   71                                                            
CONECT   76   70                                                            
CONECT   77   65   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  172    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5R,6S)-4,5-Dihydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0,]hexacosan-6-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}oxan-3-yl (2S)-2-methylbutanoic acid	Generator

Chemical Formula

C₅₆H₉₆O₂₅

Average Mass

1169.3590 Da

Monoisotopic Mass

1168.62407 Da

IUPAC Name

(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S)-2-methylbutanoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O1

InChI Identifier

InChI=1S/C56H96O25/c1-10-13-19-22-32-23-20-17-15-14-16-18-21-24-34(58)75-47-42(66)44(30(8)71-55(47)80-46-38(62)35(59)28(6)69-54(46)73-32)78-56-49(77-51(68)27(5)12-3)48(81-53-40(64)37(61)36(60)33(25-57)74-53)45(31(9)72-56)79-52-41(65)39(63)43(29(7)70-52)76-50(67)26(4)11-2/h26-33,35-49,52-57,59-66H,10-25H2,1-9H3/t26-,27-,28+,29-,30-,31-,32-,33+,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,52-,53-,54-,55-,56-/m0/s1

InChI Key

UGFCYMGNAMSNEL-YCRPCCGQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea murucoides	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Macrolide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Oxane
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.17	ALOGPS
logP	5.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	353.27 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	277.06 m³·mol⁻¹	ChemAxon
Polarizability	123.39 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162951164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Murucoidin IV (NP0076883)

MOL for NP0076883 ((-)-Murucoidin IV)

3D MOL for NP0076883 ((-)-Murucoidin IV)

3D SDF for NP0076883 ((-)-Murucoidin IV)

3D-SDF for NP0076883 ((-)-Murucoidin IV)

PDB for NP0076883 ((-)-Murucoidin IV)

3D PDB for NP0076883 ((-)-Murucoidin IV)

SMILES for NP0076883 ((-)-Murucoidin IV)

INCHI for NP0076883 ((-)-Murucoidin IV)

Structure for NP0076883 ((-)-Murucoidin IV)

3D Structure for NP0076883 ((-)-Murucoidin IV)